5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride

C16H25ClN4O2 — CID 137052388

IUPAC5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C16H24N4O2.ClH/c1-9-12(13(21)19-15(18-9)16(2,3)4)14(22)20-7-10-5-17-6-11(10)8-20;/h10-11,17H,5-8H2,1-4H3,(H,18,19,21);1H/t10-,11+;
InChIKeyNLRPXEDVPSTFBX-NJJJQDLFSA-N
MW340.86 g/mol
LogP1.09
Rot. Bonds1

About 5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride

5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride (PubChem CID 137052388) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride
PubChem CID137052388
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Name5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C16H24N4O2.ClH/c1-9-12(13(21)19-15(18-9)16(2,3)4)14(22)20-7-10-5-17-6-11(10)8-20;/h10-11,17H,5-8H2,1-4H3,(H,18,19,21);1H/t10-,11+;
InChIKeyNLRPXEDVPSTFBX-NJJJQDLFSA-N
XLogP1.09
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)morpholine-2-carboxylic acid
CID 137066024
2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 135881426
2-tert-butyl-4-methyl-5-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
CID 136722513
N-(azetidin-3-ylmethyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 137132790
2-tert-butyl-4-methyl-5-[4-[2-(methylamino)ethyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 137152242
5-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one
CID 136886998
2-tert-butyl-5-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one
CID 136778283
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
CID 120656572
2-tert-butyl-5-[3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carbonyl]-4-methyl-1H-pyrimidin-6-one
CID 137203475
N-(4-aminocyclohexyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 137146558
2-tert-butyl-4-methyl-N-[(4-methylpiperidin-4-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 137030868
2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-methylamino]propanoic acid
CID 137010242

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride?
The IUPAC name of 5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride (CID 137052388) is 5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride?
The canonical SMILES for 5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride is Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N1C[C@H]2CNC[C@H]2C1.Cl.
What is the InChIKey of 5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride?
The InChIKey is NLRPXEDVPSTFBX-NJJJQDLFSA-N. The full InChI is InChI=1S/C16H24N4O2.ClH/c1-9-12(13(21)19-15(18-9)16(2,3)4)14(22)20-7-10-5-17-6-11(10)8-20;/h10-11,17H,5-8H2,1-4H3,(H,18,19,21);1H/t10-,11+;.
What are the key properties of 5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride?
5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 340.86 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 137052388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).